Elham Pournamdar

[ 1 ] - Adsorption of Bis(1,4-dinitro toprop-2-yl) Nitramine on Boron Nitride Nano-cages Surfaces: DFT Studies

In this study Bis(1,4-dinitro toprop-2-yl) Nitramine, BNA, was attached to boron nitride nano- cages (B12N12). , thermodynamic parameters of BNA with B12N12 have been computed using one of the methods of density functional theory (B3LYP) In the temperature variety 300 to 400 K each 10 degree one times, were calculated. So these materials were geometrically optimized. After that thermodynamic pa...